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CaAu2

Alexandria ALEX

Alex-ID: agm005481685 · Space group: I4/mcm (#140)

Basic Information

Formula
CaAu2
Alex-ID
agm005481685
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
143.51
ų
Cell a
5.9476
Å
Cell b
5.9476
Å
Cell c
5.9476
Å
α angle
122.19
°
β angle
122.19
°
γ angle
86.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAu2
Ca
2.00 · 33.3%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-0.5693
eV/atom
Corrected total energy
-20.5292
eV
Raw total energy
-20.5292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0689
eV
DOS at Fermi level
1.9410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2527_spg140

Decomposition

CaAu2

Computed at

2023-03-19 06:43:31.927489

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005481685).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005481685
data_agm005481685
_cell_length_a     5.94761
_cell_length_b     5.94761
_cell_length_c     5.94761
_cell_angle_alpha  122.18967
_cell_angle_beta   122.18967
_cell_angle_gamma  86.24746
_cell_volume       143.50991
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.75000 0.75000 0.00000 1.00000
  Ca2 Ca 0.25000 0.25000 0.00000 1.00000
  Au1 Au 0.83183 0.33183 0.16367 1.00000
  Au2 Au 0.16817 0.66817 0.83633 1.00000
  Au3 Au 0.33183 0.16817 0.50000 1.00000
  Au4 Au 0.66817 0.83183 0.50000 1.00000
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